4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C79H77Cl2FN18O6S — CID 158258720

About 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 158258720) has the molecular formula C79H77Cl2FN18O6S and a molecular weight of 1496.58 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
• PubChem CID: 158258720
• Molecular Formula: C79H77Cl2FN18O6S
• Molecular Weight: 1496.58 g/mol
• Exact Mass: 1494.54
• IUPAC Name: 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
• SMILES: C.C.COC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c3c(N)ncnn23)CC1.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(Cl)s5)c4[nH]3)c12.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5Cl)c4[nH]3)c12
• InChI: InChI=1S/C27H25FN6O2.C26H23ClN6O2.C24H21ClN6O2S.2CH4/c1-36-27(35)16-11-9-15(10-12-16)26-33-23(24-25(29)30-14-31-34(24)26)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28;27-19-7-2-1-5-17(19)18-6-3-4-16-12-20(31-21(16)18)22-23-24(28)29-13-30-33(23)25(32-22)14-8-10-15(11-9-14)26(34)35;25-18-9-8-17(34-18)15-3-1-2-14-10-16(29-19(14)15)20-21-22(26)27-11-28-31(21)23(30-20)12-4-6-13(7-5-12)24(32)33;;/h2-8,13-16,32H,9-12H2,1H3,(H2,29,30,31);1-7,12-15,31H,8-11H2,(H,34,35)(H2,28,29,30);1-3,8-13,29H,4-7H2,(H,32,33)(H2,26,27,28);2*1H4
• InChIKey: GHPJZNLKVUVLKW-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 355.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1496.58
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The IUPAC name of 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 158258720) is 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is C.C.COC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c3c(N)ncnn23)CC1.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(Cl)s5)c4[nH]3)c12.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccccc5Cl)c4[nH]3)c12.

What is the InChIKey of 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

The InChIKey is GHPJZNLKVUVLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2.C26H23ClN6O2.C24H21ClN6O2S.2CH4/c1-36-27(35)16-11-9-15(10-12-16)26-33-23(24-25(29)30-14-31-34(24)26)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28;27-19-7-2-1-5-17(19)18-6-3-4-16-12-20(31-21(16)18)22-23-24(28)29-13-30-33(23)25(32-22)14-8-10-15(11-9-14)26(34)35;25-18-9-8-17(34-18)15-3-1-2-14-10-16(29-19(14)15)20-21-22(26)27-11-28-31(21)23(30-20)12-4-6-13(7-5-12)24(32)33;;/h2-8,13-16,32H,9-12H2,1H3,(H2,29,30,31);1-7,12-15,31H,8-11H2,(H,34,35)(H2,28,29,30);1-3,8-13,29H,4-7H2,(H,32,33)(H2,26,27,28);2*1H4.

What are the key properties of 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?

4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 1496.58 g/mol, XLogP of 17.51, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-5-[7-(2-chlorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane;methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 158258720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).